Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital method

Mitsuhito Hirota, Takashi Araki, Akio Fuwa

    研究成果: Article

    3 引用 (Scopus)

    抄録

    In this study, we have clarified the chlorination mechanism of precursor phenol in the homogeneous and heterogeneous phase using ab initio molecular orbital calculation. Simultaneously, we have analyzed the catalytic roles of copper on this chlorination reaction. The results obtained in this study are as follows: (1) the chlorination of precursor phenol in the homogeneous phase progresses via the direct condensation of phenol and Cl2, whereby desorbing HCl, (2) the chlorination of precursor phenol in the heterogeneous phase occurs via the adsorption and surface reaction of precursor phenol. The catalytic role of copper on the chlorination of precursor phenol is that Cl-Cl bond strength is weakened due to the back donation from copper surface.

    元の言語English
    ページ(範囲)2537-2542
    ページ数6
    ジャーナルMaterials Transactions
    42
    発行部数12
    出版物ステータスPublished - 2001 12

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    chlorination
    Dioxins
    Chlorination
    Molecular orbitals
    Phenol
    phenols
    Phenols
    Copper
    molecular orbitals
    copper
    Orbital calculations
    Surface reactions
    surface reactions
    Condensation
    condensation
    Adsorption
    adsorption

    ASJC Scopus subject areas

    • Materials Science(all)
    • Metals and Alloys

    これを引用

    Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital method. / Hirota, Mitsuhito; Araki, Takashi; Fuwa, Akio.

    :: Materials Transactions, 巻 42, 番号 12, 12.2001, p. 2537-2542.

    研究成果: Article

    Hirota, Mitsuhito ; Araki, Takashi ; Fuwa, Akio. / Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital method. :: Materials Transactions. 2001 ; 巻 42, 番号 12. pp. 2537-2542.
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    abstract = "In this study, we have clarified the chlorination mechanism of precursor phenol in the homogeneous and heterogeneous phase using ab initio molecular orbital calculation. Simultaneously, we have analyzed the catalytic roles of copper on this chlorination reaction. The results obtained in this study are as follows: (1) the chlorination of precursor phenol in the homogeneous phase progresses via the direct condensation of phenol and Cl2, whereby desorbing HCl, (2) the chlorination of precursor phenol in the heterogeneous phase occurs via the adsorption and surface reaction of precursor phenol. The catalytic role of copper on the chlorination of precursor phenol is that Cl-Cl bond strength is weakened due to the back donation from copper surface.",
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    AU - Hirota, Mitsuhito

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    AU - Fuwa, Akio

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    N2 - In this study, we have clarified the chlorination mechanism of precursor phenol in the homogeneous and heterogeneous phase using ab initio molecular orbital calculation. Simultaneously, we have analyzed the catalytic roles of copper on this chlorination reaction. The results obtained in this study are as follows: (1) the chlorination of precursor phenol in the homogeneous phase progresses via the direct condensation of phenol and Cl2, whereby desorbing HCl, (2) the chlorination of precursor phenol in the heterogeneous phase occurs via the adsorption and surface reaction of precursor phenol. The catalytic role of copper on the chlorination of precursor phenol is that Cl-Cl bond strength is weakened due to the back donation from copper surface.

    AB - In this study, we have clarified the chlorination mechanism of precursor phenol in the homogeneous and heterogeneous phase using ab initio molecular orbital calculation. Simultaneously, we have analyzed the catalytic roles of copper on this chlorination reaction. The results obtained in this study are as follows: (1) the chlorination of precursor phenol in the homogeneous phase progresses via the direct condensation of phenol and Cl2, whereby desorbing HCl, (2) the chlorination of precursor phenol in the heterogeneous phase occurs via the adsorption and surface reaction of precursor phenol. The catalytic role of copper on the chlorination of precursor phenol is that Cl-Cl bond strength is weakened due to the back donation from copper surface.

    KW - Ab initio molecular orbital calculation

    KW - Catalyst

    KW - Copper

    KW - Dioxins

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